Facile Synthesis of an Extensive Family of Sc₂O@C_2<i>n</i> (<i>n</i> = 35–47) and Chemical Insight into the Smallest Member of Sc₂O@<i>C</i>₂(7892)–C₇₀

Abstract

An extensive family of oxide cluster fullerenes (OCFs) Sc₂O@C_2<i>n</i> (<i>n</i> = 35–47) has been facilely produced for the first time by introducing CO₂ as the oxygen source. Among this family, Sc₂O@C₇₀ was identified as the smallest OCF and therefore isolated and characterized by mass spectrometry, ⁴⁵Sc nuclear magnetic resonance, UV–vis–near-infrared absorption spectroscopy, cyclic voltammetry, and density functional theory calculations. The combined experimental and computational studies reveal a non-isolated pentagon rule isomer Sc₂O@C₂(7892)–C₇₀ with reversible oxidative behavior and lower bandgap relative to that of Sc₂S@<i>C</i>₂(7892)–C₇₀, demonstrating a typical example of unexplored OCF and underlining its cluster-dependent electronic properties